CID 454766

Chembl279326

Structural Information

Molecular Formula
C31H49N3O6S
SMILES
CC[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C31H49N3O6S/c1-5-28-27(15-16-41(28,38)39)40-30(37)32-24(17-21-11-7-6-8-12-21)26(35)20-34-19-23-14-10-9-13-22(23)18-25(34)29(36)33-31(2,3)4/h6-8,11-12,22-28,35H,5,9-10,13-20H2,1-4H3,(H,32,37)(H,33,36)/t22-,23+,24-,25-,26+,27+,28+/m0/s1
InChIKey
DQMCOXURPZMVFV-XTXCQKKVSA-N
Compound name
[(2R,3R)-2-ethyl-1,1-dioxothiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

591.3342 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.34148 237.2
[M+Na]+ 614.32342 232.9
[M-H]- 590.32692 240.8
[M+NH4]+ 609.36802 241.5
[M+K]+ 630.29736 230.7
[M+H-H2O]+ 574.33146 230.1
[M+HCOO]- 636.33240 238.1
[M+CH3COO]- 650.34805 258.3
[M+Na-2H]- 612.30887 231.6
[M]+ 591.33365 234.1
[M]- 591.33475 234.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.